3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid

C13H10F3NO3S — CID 103233372

IUPAC3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)20-10-3-1-9(2-4-10)17-7-8-5-6-21-11(8)12(18)19/h1-6,17H,7H2,(H,18,19)
InChIKeySGJBIOLERWHKRW-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.96
Rot. Bonds5

About 3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid

3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid (PubChem CID 103233372) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid
PubChem CID103233372
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)20-10-3-1-9(2-4-10)17-7-8-5-6-21-11(8)12(18)19/h1-6,17H,7H2,(H,18,19)
InChIKeySGJBIOLERWHKRW-UHFFFAOYSA-N
XLogP3.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid
CID 104607970
3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol
CID 61318857
4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 103947759
3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid
CID 106294365
[5-[[4-(trifluoromethoxy)anilino]methyl]furan-2-yl]methanol
CID 64578774
4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 3727924
2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 115904069
2-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2808201
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline
CID 31418029
N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 79419517
3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103247413
3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 55247033

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid (CID 103233372) is 3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid?
The InChIKey is SGJBIOLERWHKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c14-13(15,16)20-10-3-1-9(2-4-10)17-7-8-5-6-21-11(8)12(18)19/h1-6,17H,7H2,(H,18,19).
What are the key properties of 3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid?
3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103233372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).